N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide

C16H14N4O3 — CID 719296

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c21-16(11-4-3-5-12(10-11)20(22)23)17-9-8-15-18-13-6-1-2-7-14(13)19-15/h1-7,10H,8-9H2,(H,17,21)(H,18,19)
InChIKeyIEWWWQWPTGNPPJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 719296) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
PubChem CID719296
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c21-16(11-4-3-5-12(10-11)20(22)23)17-9-8-15-18-13-6-1-2-7-14(13)19-15/h1-7,10H,8-9H2,(H,17,21)(H,18,19)
InChIKeyIEWWWQWPTGNPPJ-UHFFFAOYSA-N
XLogP2.44
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
CID 5083022
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 21008897
4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide
CID 139827225
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 27161579
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-propoxybenzamide
CID 21008909
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-chloropyridine-4-carboxamide
CID 103607169
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5295246
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide (CID 719296) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide is O=C(NCCc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is IEWWWQWPTGNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(11-4-3-5-12(10-11)20(22)23)17-9-8-15-18-13-6-1-2-7-14(13)19-15/h1-7,10H,8-9H2,(H,17,21)(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 310.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 719296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).